Výsledky vyhledávání - "Roberta Siqueira Soldaini de Oliveira"

Akademický článek

COMPARAÇÃO ENTRE MÉTODOS PARA DETERMINAÇÃO DE CARGAS ATÔMICAS EM SISTEMAS MOLECULARES: A MOLÉCULA N-{N-(PTERINA-7-IL)CARBONILGLICIL}-L-TIROSINA (NNPT)

Autor: Fernanda Diniz Botelho, Roberta Siqueira Soldaini de Oliveira, Joyce S. F. D. de Almeida, Tanos C. C. França, Itamar Borges Jr.

Publikováno v: Química Nova, Vol 44, Iss 2, Pp 161-171 (2021)

Externí odkaz: https://doaj.org/article/7eff046eede94285904ce22c3ab7c0bd

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Correlation Between Molecular Charge Properties and Impact Sensitivity of Explosives: Nitrobenzene Derivatives

Autor: Itamar Borges, Roberta Siqueira Soldaini de Oliveira

Publikováno v: Propellants, Explosives, Pyrotechnics. 46:309-321

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3293ee72205ba69476ada8ba155763c5
https://doi.org/10.1002/prep.202000233

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Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules

Autor: Marco Aurélio Souza Oliveira, Roberta Siqueira Soldaini de Oliveira, Itamar Borges

Publikováno v: Journal of molecular modeling. 27(3)

The quantification of bond strengths is a useful and general concept in chemistry. In this work, a Coulombic force model based on atomic electric charges computed using the accurate distributed multipole analysis (DMA) partition of the molecular char

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::103d77941135dbecaa4179368a4b3a94
https://pubmed.ncbi.nlm.nih.gov/33543327

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COMPARAÇÃO ENTRE MÉTODOS PARA DETERMINAÇÃO DE CARGAS ATÔMICAS EM SISTEMAS MOLECULARES: A MOLÉCULA N-{N-(PTERINA-7-IL)CARBONILGLICIL}-L-TIROSINA (NNPT)

Autor: Tanos C. C. França, Fernanda D. Botelho, Roberta Siqueira Soldaini de Oliveira, Joyce S. F. D. de Almeida, Itamar Borges

Publikováno v: Química Nova, Volume: 44, Issue: 2, Pages: 161-171, Published: 07 MAY 2021
Química Nova v.44 n.2 2021
Química Nova
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
Química Nova, Vol 44, Iss 2, Pp 161-171 (2021)

COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL) CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE. Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b46f51cd30231f23cfa5df731018db2e
https://doi.org/10.21577/0100-4042.20170683

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Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives

Autor: Roberta Siqueira Soldaini de Oliveira, Itamar Borges

Publikováno v: Journal of Molecular Modeling. 25

Nitroazole derivatives are nitrogen-rich heterocyclic ring molecules with potential application as energetic materials. Thirty-three of them—nitroimidazoles, nitrotriazoles, and nitropyrazoles—were investigated. Computed density functional theory

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef16ae0013fc61411f4dbc524a3f9ae0
https://doi.org/10.1007/s00894-019-4195-0

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